4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane

C21H26Br2F2O2 — CID 162002564

IUPAC4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane
SMILESC.C=Cc1cc(Br)ccc1F.CCOC(C)=O.CCc1cc(Br)ccc1F
InChIInChI=1S/C8H8BrF.C8H6BrF.C4H8O2.CH4/c2*1-2-6-5-7(9)3-4-8(6)10;1-3-6-4(2)5;/h3-5H,2H2,1H3;2-5H,1H2;3H2,1-2H3;1H4
InChIKeyYSKFYOBNNDJZLQ-UHFFFAOYSA-N
MW508.24 g/mol
LogP7.59
Rot. Bonds3

About 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane

4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane (PubChem CID 162002564) has the molecular formula C21H26Br2F2O2 and a molecular weight of 508.24 g/mol. Its IUPAC name is 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane.

Molecular Properties

Compound Name4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane
PubChem CID162002564
Molecular FormulaC21H26Br2F2O2
Molecular Weight508.24 g/mol
Exact Mass506.03
IUPAC Name4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane
SMILESC.C=Cc1cc(Br)ccc1F.CCOC(C)=O.CCc1cc(Br)ccc1F
InChIInChI=1S/C8H8BrF.C8H6BrF.C4H8O2.CH4/c2*1-2-6-5-7(9)3-4-8(6)10;1-3-6-4(2)5;/h3-5H,2H2,1H3;2-5H,1H2;3H2,1-2H3;1H4
InChIKeyYSKFYOBNNDJZLQ-UHFFFAOYSA-N
XLogP7.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.24
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane?
The IUPAC name of 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane (CID 162002564) is 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane.
What is the SMILES notation for 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane?
The canonical SMILES for 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane is C.C=Cc1cc(Br)ccc1F.CCOC(C)=O.CCc1cc(Br)ccc1F.
What is the InChIKey of 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane?
The InChIKey is YSKFYOBNNDJZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF.C8H6BrF.C4H8O2.CH4/c2*1-2-6-5-7(9)3-4-8(6)10;1-3-6-4(2)5;/h3-5H,2H2,1H3;2-5H,1H2;3H2,1-2H3;1H4.
What are the key properties of 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane?
4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane has a molecular weight of 508.24 g/mol, XLogP of 7.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-ethenyl-1-fluorobenzene;4-bromo-2-ethyl-1-fluorobenzene;ethyl acetate;methane is sourced from PubChem (CID 162002564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).